7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one

C26H28N2O3S — CID 71680898

IUPAC7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5s4)CC3)ccc12
InChIInChI=1S/C26H28N2O3S/c1-18-16-25(29)31-23-17-20(8-9-21(18)23)30-15-5-4-12-28-13-10-19(11-14-28)26-27-22-6-2-3-7-24(22)32-26/h2-3,6-9,16-17,19H,4-5,10-15H2,1H3
InChIKeyZEYNKOPSYUKEHI-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.75
Rot. Bonds7

About 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one

7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one (PubChem CID 71680898) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one
PubChem CID71680898
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5s4)CC3)ccc12
InChIInChI=1S/C26H28N2O3S/c1-18-16-25(29)31-23-17-20(8-9-21(18)23)30-15-5-4-12-28-13-10-19(11-14-28)26-27-22-6-2-3-7-24(22)32-26/h2-3,6-9,16-17,19H,4-5,10-15H2,1H3
InChIKeyZEYNKOPSYUKEHI-UHFFFAOYSA-N
XLogP5.75
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one (CID 71680898) is 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCCCCN3CCC(c4nc5ccccc5s4)CC3)ccc12.
What is the InChIKey of 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one?
The InChIKey is ZEYNKOPSYUKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-18-16-25(29)31-23-17-20(8-9-21(18)23)30-15-5-4-12-28-13-10-19(11-14-28)26-27-22-6-2-3-7-24(22)32-26/h2-3,6-9,16-17,19H,4-5,10-15H2,1H3.
What are the key properties of 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one?
7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one has a molecular weight of 448.59 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one is sourced from PubChem (CID 71680898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).